5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C38H41BBr3Cl4N7O2S — CID 159487240

IUPAC5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2cc(Cl)c3[nH]ncc3c2)OC1(C)C.Cc1cc(Br)cc(Cl)c1/N=N/SC(C)(C)C.Cc1cc(Br)cc(Cl)c1N.Clc1cc(Br)cc2cn[nH]c12
InChIInChI=1S/C13H16BClN2O2.C11H14BrClN2S.C7H4BrClN2.C7H7BrClN/c1-12(2)13(3,4)19-14(18-12)9-5-8-7-16-17-11(8)10(15)6-9;1-7-5-8(12)6-9(13)10(7)14-15-16-11(2,3)4;8-5-1-4-3-10-11-7(4)6(9)2-5;1-4-2-5(8)3-6(9)7(4)10/h5-7H,1-4H3,(H,16,17);5-6H,1-4H3;1-3H,(H,10,11);2-3H,10H2,1H3/b;15-14+;;
InChIKeyLXSRLFPGXHVBDS-UYSJEDHPSA-N
MW1052.20 g/mol
LogP14.43
Rot. Bonds3

About 5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 159487240) has the molecular formula C38H41BBr3Cl4N7O2S and a molecular weight of 1052.20 g/mol. Its IUPAC name is 5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

Compound Name5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
PubChem CID159487240
Molecular FormulaC38H41BBr3Cl4N7O2S
Molecular Weight1052.20 g/mol
Exact Mass1046.94
IUPAC Name5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
SMILESCC1(C)OB(c2cc(Cl)c3[nH]ncc3c2)OC1(C)C.Cc1cc(Br)cc(Cl)c1/N=N/SC(C)(C)C.Cc1cc(Br)cc(Cl)c1N.Clc1cc(Br)cc2cn[nH]c12
InChIInChI=1S/C13H16BClN2O2.C11H14BrClN2S.C7H4BrClN2.C7H7BrClN/c1-12(2)13(3,4)19-14(18-12)9-5-8-7-16-17-11(8)10(15)6-9;1-7-5-8(12)6-9(13)10(7)14-15-16-11(2,3)4;8-5-1-4-3-10-11-7(4)6(9)2-5;1-4-2-5(8)3-6(9)7(4)10/h5-7H,1-4H3,(H,16,17);5-6H,1-4H3;1-3H,(H,10,11);2-3H,10H2,1H3/b;15-14+;;
InChIKeyLXSRLFPGXHVBDS-UYSJEDHPSA-N
XLogP14.43
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.20
LogP ≤ 514.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-7-chloro-1H-indazole;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene
CID 159540948
5-bromo-3-chloro-2H-indazole;5-bromo-1H-indazole;3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 160776770
5-bromo-7-chloro-1H-indazole;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 161895073

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The IUPAC name of 5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 159487240) is 5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.
What is the SMILES notation for 5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The canonical SMILES for 5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC1(C)OB(c2cc(Cl)c3[nH]ncc3c2)OC1(C)C.Cc1cc(Br)cc(Cl)c1/N=N/SC(C)(C)C.Cc1cc(Br)cc(Cl)c1N.Clc1cc(Br)cc2cn[nH]c12.
What is the InChIKey of 5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
The InChIKey is LXSRLFPGXHVBDS-UYSJEDHPSA-N. The full InChI is InChI=1S/C13H16BClN2O2.C11H14BrClN2S.C7H4BrClN2.C7H7BrClN/c1-12(2)13(3,4)19-14(18-12)9-5-8-7-16-17-11(8)10(15)6-9;1-7-5-8(12)6-9(13)10(7)14-15-16-11(2,3)4;8-5-1-4-3-10-11-7(4)6(9)2-5;1-4-2-5(8)3-6(9)7(4)10/h5-7H,1-4H3,(H,16,17);5-6H,1-4H3;1-3H,(H,10,11);2-3H,10H2,1H3/b;15-14+;;.
What are the key properties of 5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?
5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 1052.20 g/mol, XLogP of 14.43, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-1H-indazole;4-bromo-2-chloro-6-methylaniline;(4-bromo-2-chloro-6-methylphenyl)-tert-butylsulfanyldiazene;7-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 159487240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).